Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Brønsted acid sites. Relative stability of these sites was found to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Brønsted acid sites having different typ...

The formation of local Al/Si contacts, as found in PERC type cells, was evaluated by finite element simulation based on a model of Si diffusion in the molten Al layer as well as dissolution and recrystallization of Si at the liquid/solid interface. In accordance with experimental observations the simulations reproduce the characteristic lateral spread of Si in the Al layer, the different cavity...